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CHEMDIV-ZINC06818986

 MMsINC code: MMs01042495
Type: Neutral
Formula: C13H16N4O4S2
SMILES:   s1ccnc1NC(=O)c1n(cc(S(=O)(=O)N2CCOCC2)c1)C
InChI:   InChI=1/C13H16N4O4S2/c1-16-9-10(23(19,20)17-3-5-21-6-4-17)8-11(16)12(18)15-13-14-2-7-22-13/h2,7-9H,3-6H2,1H3,(H,14,15,18)

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Potential Energy
Epot(MMFF94)=55.1755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.427 g/mol  logS: -1.52143  SlogP: 1.114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450447  Sterimol/B1: 2.09561  Sterimol/B2: 2.61972  Sterimol/B3: 4.56765
  Sterimol/B4: 8.19133  Sterimol/L: 17.0178 
 
 Surface and Volume Properties
  Accessible surface: 558.844  Positive charged surface: 375.85  Negative charged surface: 182.994  Volume: 295.625
  Hydrophobic surface: 408.752  Hydrophilic surface: 150.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.